(3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H16BrNO2 — CID 887941

IUPAC(3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCc1cc(Br)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H16BrNO2/c1-2-10-9-11(17)7-8-14(10)18-15(19)12-5-3-4-6-13(12)16(18)20/h3-4,7-9,12-13H,2,5-6H2,1H3/t12-,13-/m1/s1
InChIKeyXXSCNWNXOCPQSH-CHWSQXEVSA-N
MW334.21 g/mol
LogP3.47
Rot. Bonds2

About (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 887941) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID887941
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCc1cc(Br)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H16BrNO2/c1-2-10-9-11(17)7-8-14(10)18-15(19)12-5-3-4-6-13(12)16(18)20/h3-4,7-9,12-13H,2,5-6H2,1H3/t12-,13-/m1/s1
InChIKeyXXSCNWNXOCPQSH-CHWSQXEVSA-N
XLogP3.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 887941) is (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCc1cc(Br)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XXSCNWNXOCPQSH-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-2-10-9-11(17)7-8-14(10)18-15(19)12-5-3-4-6-13(12)16(18)20/h3-4,7-9,12-13H,2,5-6H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 334.21 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(4-bromo-2-ethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 887941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).